2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide

C12H11F5N2OS — CID 115564576

IUPAC2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
SMILESCC(C)C(C(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(N)=S
InChIInChI=1S/C12H11F5N2OS/c1-3(2)4(11(18)21)12(20)19-10-8(16)6(14)5(13)7(15)9(10)17/h3-4H,1-2H3,(H2,18,21)(H,19,20)
InChIKeyXHGVLMCVATZCNO-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.88
Rot. Bonds4

About 2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide

2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide (PubChem CID 115564576) has the molecular formula C12H11F5N2OS and a molecular weight of 326.29 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
PubChem CID115564576
Molecular FormulaC12H11F5N2OS
Molecular Weight326.29 g/mol
Exact Mass326.05
IUPAC Name2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
SMILESCC(C)C(C(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(N)=S
InChIInChI=1S/C12H11F5N2OS/c1-3(2)4(11(18)21)12(20)19-10-8(16)6(14)5(13)7(15)9(10)17/h3-4H,1-2H3,(H2,18,21)(H,19,20)
InChIKeyXHGVLMCVATZCNO-UHFFFAOYSA-N
XLogP2.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564579
2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide
CID 114254833
2-methoxy-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 113225588
2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide
CID 115407171
(2S)-2-amino-4-methyl-N-(2,3,4,5,6-pentafluorophenyl)pentanamide
CID 115564487
4-amino-2-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564436
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide
CID 106345624
3-chloro-2-methyl-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 113336694
2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide
CID 114257454
2-carbamothioyl-3-methyl-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102906212
2-carbamothioyl-3-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79362463
(2R)-2-amino-N-(2,3,4,5,6-pentafluorophenyl)pentanamide
CID 107570332

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide (CID 115564576) is 2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide is CC(C)C(C(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide?
The InChIKey is XHGVLMCVATZCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2OS/c1-3(2)4(11(18)21)12(20)19-10-8(16)6(14)5(13)7(15)9(10)17/h3-4H,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide?
2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide has a molecular weight of 326.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide is sourced from PubChem (CID 115564576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).